CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16650 (13066)

Formula C₂₀H₂₂N₈O₃

MW 422.45

InChIKey BZZKEPGENYLQSC-FFXSCOAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.75

logP 2.2693

PSA 135.95

MR 113.155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.53093

PM7_Total_Energy_ev -5125.74844

PM7_Electronic_Energy_ev -43127.16699

PM7_Dipole_Debye 2.41659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 432.22

PM7_COSMO_Volue_cubic_ang 487.06

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.928923210935406

OPENEYE_Name 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-~{N}-methyl-pyridazine-3-carboxamide

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)c4ncn(n4)C

Canonical_SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)c1ncn(n1)C)NC(=O)C1CC1

InChI 1/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/f/h21,23-24H

InChI_3D 1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)

AuxInfo 1/1/N:19,18,20,1,2,3,15,16,4,5,17,6,7,8,11,10,9,12,14,13,28,21,26,27,23,22,24,25,30,29,31/E:(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d6s7;s8;s4;s6;s10;;;s15;s14s15s16;;;;d5s12;d10;d11s22;d12;s5s18s24;s7s8;s11s14;s13s19;d13;d14;s9s20;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;s28;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8677,-1.4924,0;;-.3849,-6.0387,0;-.8706,-3.4976,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.5995,1.4976,0;-1.9757,-6.8446,0;3.4682,.9976,0;1.7364,-3.0079,0;-.069,-5.09,0;1.7348,1.0051,0;.8674,1.5126,0;-1.6909,-5.0805,0;-1.3853,-6.0375,0;.8674,-1.4976,0;-.8675,1.5026,0;3.4668,-.0024,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.8669,-.9924,0;-.4327,-.2506,0;-.0928,-6.4445,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-2.4302,1.9681,0;-2.3793,-6.5495,0;-1.5721,-7.1398,0;-2.2709,-7.2482,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-.8689,2.0026,0;3.8995,-.253,0;

Duplicates DB16650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16650.sdf

Formula	C₂₀H₂₂N₈O₃
MW	422.45
InChIKey	BZZKEPGENYLQSC-FFXSCOAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.75
logP	2.2693
PSA	135.95
MR	113.155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.53093
PM7_Total_Energy_ev	-5125.74844
PM7_Electronic_Energy_ev	-43127.16699
PM7_Dipole_Debye	2.41659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	432.22
PM7_COSMO_Volue_cubic_ang	487.06
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.928923210935406
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)c4ncn(n4)C
Canonical_SMILES	CNC(=O)c1nnc(cc1Nc1cccc(c1OC)c1ncn(n1)C)NC(=O)C1CC1
InChI	1/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/f/h21,23-24H
InChI_3D	1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
AuxInfo	1/1/N:19,18,20,1,2,3,15,16,4,5,17,6,7,8,11,10,9,12,14,13,28,21,26,27,23,22,24,25,30,29,31/E:(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d6s7;s8;s4;s6;s10;;;s15;s14s15s16;;;;d5s12;d10;d11s22;d12;s5s18s24;s7s8;s11s14;s13s19;d13;d14;s9s20;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;s28;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8677,-1.4924,0;;-.3849,-6.0387,0;-.8706,-3.4976,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.5995,1.4976,0;-1.9757,-6.8446,0;3.4682,.9976,0;1.7364,-3.0079,0;-.069,-5.09,0;1.7348,1.0051,0;.8674,1.5126,0;-1.6909,-5.0805,0;-1.3853,-6.0375,0;.8674,-1.4976,0;-.8675,1.5026,0;3.4668,-.0024,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.8669,-.9924,0;-.4327,-.2506,0;-.0928,-6.4445,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-2.4302,1.9681,0;-2.3793,-6.5495,0;-1.5721,-7.1398,0;-2.2709,-7.2482,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-.8689,2.0026,0;3.8995,-.253,0;
Duplicates	DB16650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16650.sdf